1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 477299
• 分子式: C15H17ClN4O2
• 平均质量: 320.77408
• 单一同位素质量: 320.10400348
• SMILES: n1c(noc1CN1CC(C(=O)N)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H17ClN4O2/c16-12-5-3-10(4-6-12)15-18-13(22-19-15)9-20-7-1-2-11(8-20)14(17)21/h3-6,11H,1-2,7-9H2,(H2,17,21)
• InChIKey: FJOHMFSWJAUUJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide
• 别名: 1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.644456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16701105
• LogD (pH = 7.4): 1.8328817
• Log P: 2.2235591
• 摩尔折射率: 94.8098 cm^3
• 极化性: 32.511658 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -1.75
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 4